1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate

C57H89NO22 — CID 11240243

About 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate

1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate (PubChem CID 11240243) has the molecular formula C57H89NO22 and a molecular weight of 1140.32 g/mol. Its IUPAC name is 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate.

Molecular Properties

• Compound Name: 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate
• PubChem CID: 11240243
• Molecular Formula: C57H89NO22
• Molecular Weight: 1140.32 g/mol
• Exact Mass: 1139.59
• IUPAC Name: 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)OC(=O)c7ccccc7N)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C57H89NO22/c1-26-47(78-42-24-38(69-9)48(27(2)72-42)79-53-46(64)50(70-10)49(28(3)73-53)80-52-45(63)44(62)43(61)39(25-59)77-52)37(68-8)23-41(71-26)76-32-17-18-54(6)31(21-32)15-16-34-35(54)22-40(75-30(5)60)55(7)56(66,19-20-57(34,55)67)29(4)74-51(65)33-13-11-12-14-36(33)58/h11-14,26-29,31-32,34-35,37-50,52-53,59,61-64,66-67H,15-25,58H2,1-10H3/t26-,27-,28-,29?,31+,32+,34-,35+,37+,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49-,50+,52+,53+,54+,55-,56-,57+/m1/s1
• InChIKey: HIPRLPOINXGDFN-KECVZUPXSA-N
• XLogP: 2.01
• TPSA: 321.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.32
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate?

The IUPAC name of 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate (CID 11240243) is 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate.

What is the SMILES notation for 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate?

The canonical SMILES for 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate is CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)OC(=O)c7ccccc7N)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate?

The InChIKey is HIPRLPOINXGDFN-KECVZUPXSA-N. The full InChI is InChI=1S/C57H89NO22/c1-26-47(78-42-24-38(69-9)48(27(2)72-42)79-53-46(64)50(70-10)49(28(3)73-53)80-52-45(63)44(62)43(61)39(25-59)77-52)37(68-8)23-41(71-26)76-32-17-18-54(6)31(21-32)15-16-34-35(54)22-40(75-30(5)60)55(7)56(66,19-20-57(34,55)67)29(4)74-51(65)33-13-11-12-14-36(33)58/h11-14,26-29,31-32,34-35,37-50,52-53,59,61-64,66-67H,15-25,58H2,1-10H3/t26-,27-,28-,29?,31+,32+,34-,35+,37+,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49-,50+,52+,53+,54+,55-,56-,57+/m1/s1.

What are the key properties of 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate?

1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate has a molecular weight of 1140.32 g/mol, XLogP of 2.01, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate is sourced from PubChem (CID 11240243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).